bis(3-methylhept-3-ene)

• ChemBase ID: 111188
• Molecular Formular: C16H32
• Molecular Mass: 224.42528
• Monoisotopic Mass: 224.25040102
• SMILES: CCC/C=C(\C)/CC.CCC/C=C(\C)/CC
• Canonical SMILES: CCC/C=C(/CC)\C.CCC/C=C(/CC)\C
• InChI: InChI=1S/2C8H16/c2*1-4-6-7-8(3)5-2/h2*7H,4-6H2,1-3H3
• InChIKey: ITIHWLPWCGGMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methylhept-3-ene)
• IUPAC Traditional name: bis(3-methylhept-3-ene)
• Synonyms: 3-METHYL-3-HEPTENE

Database IDs

• CAS Number: 7300-03-0
• PubChem SID: 162103067
• PubChem CID: 25021894

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4571462
• LogD (pH = 7.4): 3.4571462
• Log P: 3.4571462
• Molar Refractivity: 39.4078 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218103

MP Biomedicals Rare Chemical collection